REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRRWKKNFIA VSAANRFKKI SSSGAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.322 4.320 0.003 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.514 32.500 0.023 0.000 1.064 2 R N 1.291 121.813 120.500 0.036 0.000 2.935 2 R HA 0.128 4.445 4.340 -0.037 0.000 0.354 2 R C -1.424 174.947 176.300 0.117 0.000 1.206 2 R CA -0.263 55.864 56.100 0.045 0.000 1.082 2 R CB 0.259 30.629 30.300 0.118 0.000 1.431 2 R HN 0.075 8.377 8.270 0.053 0.000 0.582 3 R N 0.602 121.146 120.500 0.073 0.000 2.272 3 R HA -0.010 4.458 4.340 0.214 0.000 0.334 3 R C 0.199 176.593 176.300 0.156 0.000 1.117 3 R CA -0.477 55.710 56.100 0.144 0.000 0.966 3 R CB -0.693 29.664 30.300 0.095 0.000 1.049 3 R HN 0.014 8.223 8.270 0.027 0.077 0.477 4 W N 5.741 127.065 121.300 0.040 0.000 2.848 4 W HA -0.212 4.486 4.660 0.064 0.000 0.241 4 W C 0.699 177.293 176.519 0.125 0.000 1.289 4 W CA 1.641 59.024 57.345 0.064 0.000 1.396 4 W CB -0.791 28.690 29.460 0.036 0.000 1.138 4 W HN 0.458 9.056 8.180 0.696 0.000 0.677 5 K N 0.539 121.120 120.400 0.301 0.000 1.967 5 K HA -0.381 4.181 4.320 0.403 0.000 0.212 5 K C 1.710 178.450 176.600 0.233 0.000 1.044 5 K CA 3.867 60.328 56.287 0.291 0.000 0.942 5 K CB -0.601 32.016 32.500 0.196 0.000 0.726 5 K HN 0.095 8.375 8.250 0.263 0.127 0.440 6 K N -2.219 118.260 120.400 0.132 0.000 2.127 6 K HA -0.393 3.965 4.320 0.064 0.000 0.208 6 K C 2.742 179.379 176.600 0.062 0.000 1.047 6 K CA 2.859 59.189 56.287 0.072 0.000 0.927 6 K CB -0.779 31.742 32.500 0.035 0.000 0.716 6 K HN 0.116 8.435 8.250 0.115 0.000 0.450 7 N N -0.641 118.110 118.700 0.085 0.000 2.135 7 N HA -0.201 4.553 4.740 0.024 0.000 0.186 7 N C 1.716 177.306 175.510 0.133 0.000 1.027 7 N CA 2.846 55.939 53.050 0.072 0.000 0.849 7 N CB 0.184 38.693 38.487 0.036 0.000 1.002 7 N HN -0.747 7.672 8.380 0.097 0.019 0.425 8 F N 2.155 122.165 119.950 0.099 0.000 2.060 8 F HA -0.223 4.366 4.527 0.104 0.000 0.295 8 F C 1.720 177.561 175.800 0.069 0.000 1.120 8 F CA 3.172 61.233 58.000 0.102 0.000 1.205 8 F CB 0.211 39.287 39.000 0.126 0.000 0.986 8 F HN 0.224 8.561 8.300 0.383 0.193 0.470 9 I N -0.673 119.758 120.570 -0.233 0.000 2.113 9 I HA -0.752 3.040 4.170 -0.630 0.000 0.242 9 I C 1.502 177.455 176.117 -0.273 0.000 1.064 9 I CA 4.244 65.340 61.300 -0.341 0.000 1.320 9 I CB -0.431 37.562 38.000 -0.013 0.000 1.028 9 I HN 0.658 8.894 8.210 0.240 0.119 0.406 10 A N -0.848 121.898 122.820 -0.124 0.000 1.869 10 A HA -0.379 3.907 4.320 -0.056 0.000 0.218 10 A C 1.979 179.500 177.584 -0.105 0.000 1.203 10 A CA 3.409 55.399 52.037 -0.078 0.000 0.638 10 A CB -0.976 18.004 19.000 -0.034 0.000 0.831 10 A HN -0.470 7.537 8.150 -0.059 0.108 0.450 11 V N -2.270 117.571 119.914 -0.122 0.000 2.469 11 V HA -0.543 3.547 4.120 -0.050 0.000 0.251 11 V C 1.991 177.981 176.094 -0.173 0.000 1.064 11 V CA 3.992 66.230 62.300 -0.102 0.000 1.066 11 V CB -0.740 31.052 31.823 -0.052 0.000 0.667 11 V HN -0.441 7.688 8.190 -0.102 0.000 0.461 12 S N -0.089 115.387 115.700 -0.373 0.000 2.382 12 S HA -0.409 3.871 4.470 -0.317 0.000 0.228 12 S C 1.923 176.427 174.600 -0.161 0.000 1.027 12 S CA 3.608 61.578 58.200 -0.384 0.000 0.991 12 S CB -0.513 62.281 63.200 -0.677 0.000 0.823 12 S HN 0.372 8.141 8.310 -0.494 0.245 0.469 13 A N 1.008 123.770 122.820 -0.097 0.000 1.851 13 A HA -0.312 4.036 4.320 0.046 0.000 0.216 13 A C 1.598 179.286 177.584 0.174 0.000 1.195 13 A CA 3.108 55.178 52.037 0.055 0.000 0.622 13 A CB -0.944 18.103 19.000 0.078 0.000 0.831 13 A HN 0.066 8.026 8.150 -0.138 0.107 0.444 14 A N -1.784 121.100 122.820 0.107 0.000 1.877 14 A HA -0.387 4.068 4.320 0.224 0.000 0.216 14 A C 1.865 179.515 177.584 0.110 0.000 1.186 14 A CA 2.977 55.095 52.037 0.136 0.000 0.620 14 A CB -0.647 18.383 19.000 0.050 0.000 0.822 14 A HN -0.437 7.733 8.150 0.034 0.000 0.443 15 N N -1.531 117.187 118.700 0.030 0.000 2.137 15 N HA -0.353 4.403 4.740 0.026 0.000 0.190 15 N C 2.078 177.584 175.510 -0.007 0.000 1.017 15 N CA 2.866 55.922 53.050 0.010 0.000 0.859 15 N CB -0.049 38.428 38.487 -0.017 0.000 1.002 15 N HN 0.229 8.497 8.380 -0.002 0.112 0.428 16 R N -1.335 119.136 120.500 -0.049 0.000 2.115 16 R HA -0.289 3.977 4.340 -0.125 0.000 0.230 16 R C 1.865 178.023 176.300 -0.237 0.000 1.111 16 R CA 2.696 58.701 56.100 -0.159 0.000 0.976 16 R CB -0.492 29.661 30.300 -0.245 0.000 0.870 16 R HN 0.153 8.201 8.270 -0.039 0.199 0.445 17 F N -3.838 116.098 119.950 -0.023 0.000 2.604 17 F HA -0.161 4.358 4.527 -0.014 0.000 0.298 17 F C 1.146 176.939 175.800 -0.012 0.000 1.131 17 F CA 2.599 60.589 58.000 -0.017 0.000 1.457 17 F CB -0.004 38.984 39.000 -0.019 0.000 1.095 17 F HN -0.677 7.579 8.300 0.134 0.123 0.574 18 K N -1.496 118.970 120.400 0.111 0.000 2.211 18 K HA -0.096 4.275 4.320 0.086 0.000 0.201 18 K C 1.443 178.059 176.600 0.027 0.000 1.052 18 K CA 2.012 58.340 56.287 0.069 0.000 0.973 18 K CB 0.022 32.553 32.500 0.051 0.000 0.766 18 K HN -0.664 7.467 8.250 0.087 0.171 0.466 19 K N -1.603 118.793 120.400 -0.006 0.000 2.314 19 K HA -0.066 4.250 4.320 -0.006 0.000 0.198 19 K C 1.162 177.739 176.600 -0.039 0.000 1.045 19 K CA 1.634 57.908 56.287 -0.021 0.000 0.988 19 K CB 0.452 32.933 32.500 -0.031 0.000 0.783 19 K HN -0.711 7.437 8.250 -0.018 0.091 0.484 20 I N -1.808 118.718 120.570 -0.074 0.000 2.300 20 I HA -0.414 3.694 4.170 -0.102 0.000 0.252 20 I C -0.405 175.696 176.117 -0.027 0.000 1.119 20 I CA 2.229 63.477 61.300 -0.087 0.000 1.384 20 I CB 0.346 38.256 38.000 -0.151 0.000 1.062 20 I HN -0.220 7.934 8.210 -0.093 0.000 0.426 21 S N -0.128 115.572 115.700 0.001 0.000 2.808 21 S HA -0.245 4.236 4.470 0.018 0.000 0.342 21 S C -0.005 174.596 174.600 0.001 0.000 1.154 21 S CA 0.488 58.695 58.200 0.012 0.000 1.476 21 S CB -0.386 62.827 63.200 0.021 0.000 1.290 21 S HN -0.628 7.665 8.310 0.008 0.022 0.582 22 S N 5.889 121.588 115.700 -0.002 0.000 2.858 22 S HA -0.245 4.220 4.470 -0.009 0.000 0.328 22 S C 0.237 174.837 174.600 -0.000 0.000 1.149 22 S CA 0.727 58.925 58.200 -0.004 0.000 1.421 22 S CB -0.285 62.912 63.200 -0.004 0.000 1.461 22 S HN -0.051 8.261 8.310 -0.000 -0.002 0.587 23 S N 5.485 121.184 115.700 -0.000 0.000 4.401 23 S HA -0.290 4.182 4.470 0.003 0.000 0.266 23 S C 0.834 175.436 174.600 0.004 0.000 0.728 23 S CA 0.966 59.167 58.200 0.002 0.000 1.273 23 S CB 0.331 63.532 63.200 0.001 0.000 2.142 23 S HN -0.087 8.214 8.310 -0.002 0.008 0.362 24 G N 1.984 110.787 108.800 0.006 0.000 3.295 24 G HA2 0.033 3.997 3.960 0.006 0.000 0.231 24 G HA3 0.033 3.998 3.960 0.008 0.000 0.231 24 G C -0.895 174.008 174.900 0.005 0.000 1.277 24 G CA -0.429 44.674 45.100 0.006 0.000 1.013 24 G HN 0.540 8.834 8.290 0.006 0.000 0.509 25 A N -0.658 122.164 122.820 0.004 0.000 1.985 25 A HA -0.261 4.061 4.320 0.004 0.000 0.223 25 A C -0.508 177.078 177.584 0.004 0.000 1.189 25 A CA 2.035 54.074 52.037 0.004 0.000 0.658 25 A CB 0.055 19.057 19.000 0.003 0.000 0.820 25 A HN -0.472 7.519 8.150 0.004 0.162 0.464 26 L N 0.000 121.225 121.223 0.004 0.000 2.949 26 L HA 0.000 4.342 4.340 0.003 0.000 0.249 26 L CA 0.000 54.842 54.840 0.004 0.000 0.813 26 L CB 0.000 42.061 42.059 0.003 0.000 0.961 26 L HN 0.000 8.211 8.230 0.004 0.021 0.502